4-[6-(aminomethyl)-1-benzothiophen-2-yl]-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine

C21H27ClN6S — CID 68856127

IUPAC4-[6-(aminomethyl)-1-benzothiophen-2-yl]-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine
SMILESCN1CCN(CCCNc2ncc(Cl)c(-c3cc4ccc(CN)cc4s3)n2)CC1
InChIInChI=1S/C21H27ClN6S/c1-27-7-9-28(10-8-27)6-2-5-24-21-25-14-17(22)20(26-21)19-12-16-4-3-15(13-23)11-18(16)29-19/h3-4,11-12,14H,2,5-10,13,23H2,1H3,(H,24,25,26)
InChIKeyORVKQCGPESOXOL-UHFFFAOYSA-N
MW431.01 g/mol
LogP3.52
Rot. Bonds7

About 4-[6-(aminomethyl)-1-benzothiophen-2-yl]-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine

4-[6-(aminomethyl)-1-benzothiophen-2-yl]-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine (PubChem CID 68856127) has the molecular formula C21H27ClN6S and a molecular weight of 431.01 g/mol. Its IUPAC name is 4-[6-(aminomethyl)-1-benzothiophen-2-yl]-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(aminomethyl)-1-benzothiophen-2-yl]-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine
PubChem CID68856127
Molecular FormulaC21H27ClN6S
Molecular Weight431.01 g/mol
Exact Mass430.17
IUPAC Name4-[6-(aminomethyl)-1-benzothiophen-2-yl]-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine
SMILESCN1CCN(CCCNc2ncc(Cl)c(-c3cc4ccc(CN)cc4s3)n2)CC1
InChIInChI=1S/C21H27ClN6S/c1-27-7-9-28(10-8-27)6-2-5-24-21-25-14-17(22)20(26-21)19-12-16-4-3-15(13-23)11-18(16)29-19/h3-4,11-12,14H,2,5-10,13,23H2,1H3,(H,24,25,26)
InChIKeyORVKQCGPESOXOL-UHFFFAOYSA-N
XLogP3.52
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.01
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(aminomethyl)-1-benzothiophen-2-yl]-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine?
The IUPAC name of 4-[6-(aminomethyl)-1-benzothiophen-2-yl]-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine (CID 68856127) is 4-[6-(aminomethyl)-1-benzothiophen-2-yl]-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[6-(aminomethyl)-1-benzothiophen-2-yl]-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine?
The canonical SMILES for 4-[6-(aminomethyl)-1-benzothiophen-2-yl]-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine is CN1CCN(CCCNc2ncc(Cl)c(-c3cc4ccc(CN)cc4s3)n2)CC1.
What is the InChIKey of 4-[6-(aminomethyl)-1-benzothiophen-2-yl]-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine?
The InChIKey is ORVKQCGPESOXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6S/c1-27-7-9-28(10-8-27)6-2-5-24-21-25-14-17(22)20(26-21)19-12-16-4-3-15(13-23)11-18(16)29-19/h3-4,11-12,14H,2,5-10,13,23H2,1H3,(H,24,25,26).
What are the key properties of 4-[6-(aminomethyl)-1-benzothiophen-2-yl]-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine?
4-[6-(aminomethyl)-1-benzothiophen-2-yl]-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine has a molecular weight of 431.01 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(aminomethyl)-1-benzothiophen-2-yl]-5-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidin-2-amine is sourced from PubChem (CID 68856127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).